GENERAL INFO

Title: 000239629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N6O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1247.14062087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7259 -0.8988 -1.9131 7.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7503 -151.7786 -138.6972 0.7959 4.7290 -0.0677

JOB |

Energies

Energy Value Units
SCF Done: -1247.14060415 Eh
Zero-point correction 0.314488 Eh
Thermal correction to Energy 0.337397 Eh
Thermal correction to Enthalpy 0.338341 Eh
Thermal correction to Gibbs Free Energy 0.260415 Eh
Sum of electronic and zero-point Energies -1246.826116 Eh
Sum of electronic and thermal Energies -1246.803207 Eh
Sum of electronic and thermal Enthalpies -1246.802263 Eh
Sum of electronic and thermal Free Energies -1246.880189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4635 -2.8159 0.0097 7.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0153 -140.1058 -151.7713 7.2014 0.0771 0.0044

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